3-[[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one

C16H16F3N7O — CID 126943467

IUPAC3-[[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESO=c1cc(C(F)(F)F)ncn1CC1CCN(c2ccc3nncn3n2)CC1
InChIInChI=1S/C16H16F3N7O/c17-16(18,19)12-7-15(27)25(9-20-12)8-11-3-5-24(6-4-11)14-2-1-13-22-21-10-26(13)23-14/h1-2,7,9-11H,3-6,8H2
InChIKeyALUQGYSGKBEJHL-UHFFFAOYSA-N
MW379.35 g/mol
LogP1.62
Rot. Bonds3

About 3-[[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one

3-[[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 126943467) has the molecular formula C16H16F3N7O and a molecular weight of 379.35 g/mol. Its IUPAC name is 3-[[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID126943467
Molecular FormulaC16H16F3N7O
Molecular Weight379.35 g/mol
Exact Mass379.14
IUPAC Name3-[[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESO=c1cc(C(F)(F)F)ncn1CC1CCN(c2ccc3nncn3n2)CC1
InChIInChI=1S/C16H16F3N7O/c17-16(18,19)12-7-15(27)25(9-20-12)8-11-3-5-24(6-4-11)14-2-1-13-22-21-10-26(13)23-14/h1-2,7,9-11H,3-6,8H2
InChIKeyALUQGYSGKBEJHL-UHFFFAOYSA-N
XLogP1.62
TPSA81.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.35
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-[[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one with MolForge

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Related Compounds

6-tert-butyl-3-[(1-imidazo[1,2-b]pyridazin-6-ylpiperidin-4-yl)methyl]pyrimidin-4-one
CID 126944416
3-[[1-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 126943777
3-[[1-(6-methylpyrazin-2-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 126943532
6-methyl-2-[[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]methyl]pyridazin-3-one
CID 126863932
3-[[1-(cyclopentylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 126943751
3-[[1-(2-piperidin-1-ylethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 126943482
3-[[1-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 126943720
3-[[1-(3-methylquinoxalin-2-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 126943508
3-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 126943687
3-[[1-(cyclopropanecarbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 126943354
3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 126943787
6-pyridin-4-yl-3-[[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]pyrimidin-4-one
CID 126942634

Frequently Asked Questions

What is the IUPAC name of 3-[[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 3-[[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one (CID 126943467) is 3-[[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 3-[[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 3-[[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one is O=c1cc(C(F)(F)F)ncn1CC1CCN(c2ccc3nncn3n2)CC1.
What is the InChIKey of 3-[[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is ALUQGYSGKBEJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N7O/c17-16(18,19)12-7-15(27)25(9-20-12)8-11-3-5-24(6-4-11)14-2-1-13-22-21-10-26(13)23-14/h1-2,7,9-11H,3-6,8H2.
What are the key properties of 3-[[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
3-[[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 379.35 g/mol, XLogP of 1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 126943467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).